GENERAL INFO

Title: 000219472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -545.529585992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3009 0.5290 0.0432 6.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7806 -68.8497 -62.7033 0.5604 -0.2418 0.7199

JOB |

Energies

Energy Value Units
SCF Done: -545.529594973 Eh
Zero-point correction 0.108179 Eh
Thermal correction to Energy 0.117146 Eh
Thermal correction to Enthalpy 0.118090 Eh
Thermal correction to Gibbs Free Energy 0.074107 Eh
Sum of electronic and zero-point Energies -545.421416 Eh
Sum of electronic and thermal Energies -545.412449 Eh
Sum of electronic and thermal Enthalpies -545.411505 Eh
Sum of electronic and thermal Free Energies -545.455488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2945 0.6002 0.0042 6.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4024 -68.9534 -62.6258 -0.5016 0.0032 0.0161

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